4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

C23H28ClFN4O3S — CID 58638737

IUPAC4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C23H28ClFN4O3S/c1-28(15-11-17-5-7-18(8-6-17)23-26-12-13-27-23)22(30)4-3-14-29(2)33(31,32)21-10-9-19(25)16-20(21)24/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,27)
InChIKeyGOZBGQMJIMKIMH-UHFFFAOYSA-N
MW495.02 g/mol
LogP2.93
Rot. Bonds10

About 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide

4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (PubChem CID 58638737) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
PubChem CID58638737
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC Name4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
SMILESCN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C23H28ClFN4O3S/c1-28(15-11-17-5-7-18(8-6-17)23-26-12-13-27-23)22(30)4-3-14-29(2)33(31,32)21-10-9-19(25)16-20(21)24/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,27)
InChIKeyGOZBGQMJIMKIMH-UHFFFAOYSA-N
XLogP2.93
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (CID 58638737) is 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The InChIKey is GOZBGQMJIMKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S/c1-28(15-11-17-5-7-18(8-6-17)23-26-12-13-27-23)22(30)4-3-14-29(2)33(31,32)21-10-9-19(25)16-20(21)24/h5-10,16H,3-4,11-15H2,1-2H3,(H,26,27).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide has a molecular weight of 495.02 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 58638737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).